Simulation for internal energy deposition in sustained off-resonance irradiation collisional activation using a monte...

This paper proposes a novel computational approach employing a Monte Carlo method, aimed at an improved understanding of the dynamics and energetics of activated ions in sustained off-resonance irradiation collisionally activated dissociation (SORI-CAD) experimental events of Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS). In SORI-CAD events, internal energies of activated ions are complicatedly associated with their motion undergoing off-resonance excitation (i.e. alternate accelerations and decelerations) and inherently stochastic ion-neutral collisions. Several types of pseudo-random generators were adapted to probability density functions (PDFs) which characterize the ion-neutral collision process. Simulated ion trajectories involve the realistic feature of pressurized SORI-CAD events, such as a collisional damping and those which have not been illustrated in conventional analytical approaches. The proposed method can simulate the time-varying translational and internal energies of activated ions. The present result suggests that the internal energy of a SORI-activated ion should be inversely proportional to the cube of the SORI excitation frequency offset. Copyright 1999 John Wiley & Sons, Ltd.